1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol

C20H20F6N2O — CID 46829258

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H20F6N2O/c21-19(22,23)18(29,20(24,25)26)17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-28-11-9-27-10-12-28/h1-8,27,29H,9-13H2
InChIKeyXVJOGPSYRCMQNC-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.07
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol (PubChem CID 46829258) has the molecular formula C20H20F6N2O and a molecular weight of 418.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol
PubChem CID46829258
Molecular FormulaC20H20F6N2O
Molecular Weight418.38 g/mol
Exact Mass418.15
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H20F6N2O/c21-19(22,23)18(29,20(24,25)26)17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-28-11-9-27-10-12-28/h1-8,27,29H,9-13H2
InChIKeyXVJOGPSYRCMQNC-UHFFFAOYSA-N
XLogP4.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol (CID 46829258) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCNCC3)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol?
The InChIKey is XVJOGPSYRCMQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2O/c21-19(22,23)18(29,20(24,25)26)17-7-5-16(6-8-17)15-3-1-14(2-4-15)13-28-11-9-27-10-12-28/h1-8,27,29H,9-13H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol has a molecular weight of 418.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 46829258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).